[4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C8H3BrF6O3S — CID 122200843

IUPAC[4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Br)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H3BrF6O3S/c9-6-2-1-4(3-5(6)7(10,11)12)18-19(16,17)8(13,14)15/h1-3H
InChIKeyRZJGIKOOGFKSCI-UHFFFAOYSA-N
MW373.07 g/mol
LogP3.70
Rot. Bonds2

About [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 122200843) has the molecular formula C8H3BrF6O3S and a molecular weight of 373.07 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID122200843
Molecular FormulaC8H3BrF6O3S
Molecular Weight373.07 g/mol
Exact Mass371.89
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Br)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H3BrF6O3S/c9-6-2-1-4(3-5(6)7(10,11)12)18-19(16,17)8(13,14)15/h1-3H
InChIKeyRZJGIKOOGFKSCI-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.07
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(Trifluoromethyl)phenyl trifluoromethanesulphonate
CID 10685169
4-Bromo-3-(trifluoromethyl)phenol
CID 22277307
4-Bromo-3,5-dimethylphenyl trifluoromethanesulfonate
CID 57978838
4-Bromo-3-(difluoromethyl)phenol
CID 83854626
1-Bromo-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 124253603
(4-Bromo-2-ethylphenyl) trifluoromethanesulfonate
CID 22316821
(4-Bromo-2-methylphenyl) trifluoromethanesulfonate
CID 22390461
[4-Bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate
CID 22574872
4-Bromo-2-fluorophenyl trifluoromethanesulphonate
CID 57981388
4-Bromo-3-methylphenyl trifluoromethanesulphonate
CID 59928347
[4-Bromo-3-(trifluoromethyl)phenoxy]-(fluoromethoxy)-oxophosphanium
CID 67753022
O-[4-bromo-3-(trifluoromethyl)phenyl]hydroxylamine
CID 68896582

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 122200843) is [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Br)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is RZJGIKOOGFKSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF6O3S/c9-6-2-1-4(3-5(6)7(10,11)12)18-19(16,17)8(13,14)15/h1-3H.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 373.07 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122200843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).